2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid

C15H21BrN2O3 — CID 65217961

IUPAC2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1c(C)cc(Br)cc1C)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-4-5-11(14(19)20)8-17-15(21)18-13-9(2)6-12(16)7-10(13)3/h6-7,11H,4-5,8H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyZCUZDRQNMPAASZ-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.69
Rot. Bonds6

About 2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid

2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 65217961) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID65217961
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1c(C)cc(Br)cc1C)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-4-5-11(14(19)20)8-17-15(21)18-13-9(2)6-12(16)7-10(13)3/h6-7,11H,4-5,8H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyZCUZDRQNMPAASZ-UHFFFAOYSA-N
XLogP3.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea
CID 111431387
2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65226761
2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219582
2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217917
2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 107799809
1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47237413
2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107614568
2-[(methylcarbamoylamino)methyl]pentanoic acid
CID 65217625
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219353
2-hydroxy-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 66167337
2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
CID 65223594
2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219830

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid (CID 65217961) is 2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid is CCCC(CNC(=O)Nc1c(C)cc(Br)cc1C)C(=O)O.
What is the InChIKey of 2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is ZCUZDRQNMPAASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-4-5-11(14(19)20)8-17-15(21)18-13-9(2)6-12(16)7-10(13)3/h6-7,11H,4-5,8H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid?
2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 65217961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).